9VEQ
Crystal structure of Keap1 in complex with a small molecule inhibitor, KMN003
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-10-27 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9800 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 125.810, 75.199, 110.368 |
| Unit cell angles | 90.00, 105.10, 90.00 |
Refinement procedure
| Resolution | 36.410 - 1.700 |
| R-factor | 0.1826 |
| Rwork | 0.181 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1x2j |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.932 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.690 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.107 | 1.115 |
| Rmeas | 0.116 | 1.214 |
| Rpim | 0.043 | 0.473 |
| Number of reflections | 106913 | 4737 |
| <I/σ(I)> | 11.4 | 1.7 |
| Completeness [%] | 98.0 | |
| Redundancy | 7 | |
| CC(1/2) | 0.998 | 0.269 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 2.6 M Sodium formate pH7.0, 0.1 M Tris-HCl pH7.5 |
